1-[1-(2-chlorophenyl)ethyl]-3-(3-ethoxypropyl)thiourea

C14H21ClN2OS — CID 115570564

IUPAC1-[1-(2-chlorophenyl)ethyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NC(C)c1ccccc1Cl
InChIInChI=1S/C14H21ClN2OS/c1-3-18-10-6-9-16-14(19)17-11(2)12-7-4-5-8-13(12)15/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H2,16,17,19)
InChIKeyOMCOYEZPHARVCV-UHFFFAOYSA-N
MW300.86 g/mol
LogP3.29
Rot. Bonds7

About 1-[1-(2-chlorophenyl)ethyl]-3-(3-ethoxypropyl)thiourea

1-[1-(2-chlorophenyl)ethyl]-3-(3-ethoxypropyl)thiourea (PubChem CID 115570564) has the molecular formula C14H21ClN2OS and a molecular weight of 300.86 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)ethyl]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)ethyl]-3-(3-ethoxypropyl)thiourea
PubChem CID115570564
Molecular FormulaC14H21ClN2OS
Molecular Weight300.86 g/mol
Exact Mass300.11
IUPAC Name1-[1-(2-chlorophenyl)ethyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NC(C)c1ccccc1Cl
InChIInChI=1S/C14H21ClN2OS/c1-3-18-10-6-9-16-14(19)17-11(2)12-7-4-5-8-13(12)15/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H2,16,17,19)
InChIKeyOMCOYEZPHARVCV-UHFFFAOYSA-N
XLogP3.29
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.86
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-chlorophenyl)ethyl]-3-propylthiourea
CID 115570565
1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113218362
1-(3-ethoxypropyl)-3-(1-phenylpropyl)thiourea
CID 115596881
1-[1-(2-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111319457
1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea
CID 115570634
1-(3-ethoxypropyl)-3-pentan-2-ylthiourea
CID 115570086
1-(3-chloro-2-methylphenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea
CID 8562133
1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea
CID 113231125
1-(4-chlorophenyl)-3-[(1R)-1-(2-chlorophenyl)ethyl]thiourea
CID 8676014
1-(2,6-dichloro-3-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 115610639
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 8629060
1-[1-(4-ethoxyphenyl)ethyl]-3-(3-methoxypropyl)thiourea
CID 19583934

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-3-(3-ethoxypropyl)thiourea (CID 115570564) is 1-[1-(2-chlorophenyl)ethyl]-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-[1-(2-chlorophenyl)ethyl]-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-[1-(2-chlorophenyl)ethyl]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)NC(C)c1ccccc1Cl.
What is the InChIKey of 1-[1-(2-chlorophenyl)ethyl]-3-(3-ethoxypropyl)thiourea?
The InChIKey is OMCOYEZPHARVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2OS/c1-3-18-10-6-9-16-14(19)17-11(2)12-7-4-5-8-13(12)15/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-[1-(2-chlorophenyl)ethyl]-3-(3-ethoxypropyl)thiourea?
1-[1-(2-chlorophenyl)ethyl]-3-(3-ethoxypropyl)thiourea has a molecular weight of 300.86 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)ethyl]-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 115570564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).